ID: ALA4798169

Max Phase: Preclinical

Molecular Formula: C28H38BrN9O7

Molecular Weight: 692.57

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3cc(Br)ccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C28H38BrN9O7/c1-13(2)23-27(45)36-17(4-3-7-32-28(30)31)24(42)34-12-21(39)35-20(10-22(40)41)25(43)37-19(26(44)38-23)8-14-11-33-18-9-15(29)5-6-16(14)18/h5-6,9,11,13,17,19-20,23,33H,3-4,7-8,10,12H2,1-2H3,(H,34,42)(H,35,39)(H,36,45)(H,37,43)(H,38,44)(H,40,41)(H4,30,31,32)/t17-,19+,20-,23-/m0/s1

Standard InChI Key:  PWDSDBVBKCIRHN-USKVXJDGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 692.57

Molecular Weight (Monoisotopic): 691.2078

AlogP: -1.06

#Rotatable Bonds: 9

Polar Surface Area: 260.49

Molecular Species: ZWITTERION

HBA: 7

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.97

CX Basic pKa: 12.68

CX LogP: -3.04

CX LogD: -3.04

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.09

Np Likeness Score: 1.00

References

1. Kemker I,Schröder DC,Feiner RC,Müller KM,Marion A,Sewald N.  (2021)  Tuning the Biological Activity of RGD Peptides with Halotryptophans†.,  64  (1.0): [PMID:33356253] [10.1021/acs.jmedchem.0c01536]

Source

Source(1):

• Scientific Literature